Screen the elastic and thermodynamic properties of MAX solid solution using DFT procedue: Case study on (Ti1-xVx)2AlC

DFT insights into new B-containing 212 MAX phases: Hf2AB2 (A = In, Sn)

“…Though most of the known 211 phases and two 312 phases (Ti 3 SiC 2 and Ti 3 GeC 2 ) were reported by Nowotny et al [6][7][8] the real growth of the MAX phases was triggered by Barsoum's group in the 1990s [1,9]. However, the MAX phases were confined within C/N as X elements for a long time either as compounds [10][11][12][13][14][15][16][17][18][19] or alloys/solid solutions [20][21][22][23][24][25][26][27][28][29]. Some reports on the unusual MAX phases such as Mo 2 Ga 2 C [12,30], 321 MAX phases [31], and atomically layered and ordered rare-earth i-MAX phases [32,33] are also available.…”

Newly synthesized MAX phase Zr2SeC: DFT insights into physical properties towards possible applications

“…[1]. Moreover, researchers are also trying to manipulate the composition and structure to achieve better combination of the properties such as different alloys/solid solutions [13][14][15][16][17][18][19][20][21], M 2 A 2 X [22][23][24] and M 3 A 2 X 2 [25], rare-earth i-MAX phases [26,27], 212 MAX phases [28][29][30], 314 MAX phases [28,31], MAX phase borides [6,[32][33][34][35][36][37][38]and two-dimensional (2D) MAX phase derivatives termed MXenes [39,40].…”

Influence of Se doping on recently synthesized NaInS2-xSex solid solutions for potential thermo-mechanical applications studied via first-principles method

“…H micro is linked to the Young modulus and Poisson"s ratio, while H macro , sometimes called the Chen hardness is estimated from shear and bulk moduli. Theoretical description underlying both the hardness formulae can be found elsewhere [44], [45]. The calculated hardnesses (H micro and H macro ) differ by less than 5%.…”